2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole

C19H17F3N2 — CID 2732715

IUPAC2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCN1N=C2c3ccccc3CCC2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2/c1-24-18(13-6-9-14(10-7-13)19(20,21)22)16-11-8-12-4-2-3-5-15(12)17(16)23-24/h2-7,9-10,16,18H,8,11H2,1H3
InChIKeyYFPVPRBVIUBSAI-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.66
Rot. Bonds1

About 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole

2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole (PubChem CID 2732715) has the molecular formula C19H17F3N2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole
PubChem CID2732715
Molecular FormulaC19H17F3N2
Molecular Weight330.35 g/mol
Exact Mass330.13
IUPAC Name2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCN1N=C2c3ccccc3CCC2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2/c1-24-18(13-6-9-14(10-7-13)19(20,21)22)16-11-8-12-4-2-3-5-15(12)17(16)23-24/h2-7,9-10,16,18H,8,11H2,1H3
InChIKeyYFPVPRBVIUBSAI-UHFFFAOYSA-N
XLogP4.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole?
The IUPAC name of 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole (CID 2732715) is 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole is CN1N=C2c3ccccc3CCC2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole?
The InChIKey is YFPVPRBVIUBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2/c1-24-18(13-6-9-14(10-7-13)19(20,21)22)16-11-8-12-4-2-3-5-15(12)17(16)23-24/h2-7,9-10,16,18H,8,11H2,1H3.
What are the key properties of 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole?
2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole has a molecular weight of 330.35 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole is sourced from PubChem (CID 2732715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).